March 2013

Setting up an excited state calculation

lbasurto's picture
Submitted by lbasurto on Mon, 03/04/2013 - 16:57

In order to set up an excited state calculation using NRLMOL, the following files are needed after you run a ground state calculation:

  1. RUNS
  2. REPMAT
  3. GRPMAT
  4. ISYMGEN
  5. SYMBOL
  6. HAMOLD
  7. VMOLD
  8. NRLMOL_INPUT.DAT
  9. XMOL.DAT

Put all these files in a separate directory. You will need to modify the files RUNS and SYMBOL, and run NRLMOL again with this files as input files (no CLUSTER file is needed).

The file RUNS must contain this:

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Electronic structure group in the APS March meeting

admin's picture
Submitted by admin on Mon, 03/25/2013 - 10:37
APS poster session

The electronic structure group attended the APS March meeting in Baltimore Maryland from March 19 to March 22.

Five oral presentations were given, representing the group's ongoing research projects:

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Marco Olguin during an oral presentation in the March APS meeting

admin's picture
Submitted by admin on Mon, 03/25/2013 - 10:40

Marco Olguin during one of his oral presentations given during the APS March meeting in Baltimore Maryland.

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Luis Basurto during an oral presentation in the March APS meeting

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Submitted by admin on Mon, 03/25/2013 - 10:41

Luis Basurto during his oral presentation given at the APS March meeting in Baltimore Maryland.

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